5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde

C23H21N3O4S — CID 169334306

IUPAC5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)o1
InChIInChI=1S/C23H21N3O4S/c27-15-18-7-10-22(30-18)16-5-8-19(9-6-16)31(28,29)26-13-11-17(12-14-26)23-24-20-3-1-2-4-21(20)25-23/h1-10,15,17H,11-14H2,(H,24,25)
InChIKeyVEKGCRYCMVXRQO-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.20
Rot. Bonds5

About 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde

5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde (PubChem CID 169334306) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde
PubChem CID169334306
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)o1
InChIInChI=1S/C23H21N3O4S/c27-15-18-7-10-22(30-18)16-5-8-19(9-6-16)31(28,29)26-13-11-17(12-14-26)23-24-20-3-1-2-4-21(20)25-23/h1-10,15,17H,11-14H2,(H,24,25)
InChIKeyVEKGCRYCMVXRQO-UHFFFAOYSA-N
XLogP4.20
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025140
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
CID 168543700
[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 3223538
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 3689763
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582851
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 18575340
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde (CID 169334306) is 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)o1.
What is the InChIKey of 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde?
The InChIKey is VEKGCRYCMVXRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-15-18-7-10-22(30-18)16-5-8-19(9-6-16)31(28,29)26-13-11-17(12-14-26)23-24-20-3-1-2-4-21(20)25-23/h1-10,15,17H,11-14H2,(H,24,25).
What are the key properties of 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde?
5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde has a molecular weight of 435.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).